Strong π-π Interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations

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Resumen

The stability, electronic, and optical properties of (6,5) single-walled carbon nanotubes (CNTs) functionalized with free-base tetraphenylporphyrin (TPP) molecules through π-stacking interactions are studied by ab-initio calculations. The stability and optical response of the CNT-TPP compounds for increasing CNT-surface coverage are investigated. Our results show that four TPP molecules forming a ring around the CNT is the most stable configuration, showing strong binding energies of about 2.5 eV/TPP. However, this binding energy can increase even more after additional molecules assemble side by side along the CNT, favoring the formation of a full single layer of TPP, as experimentally suggested. The strong π-π attractive forces induce molecular distortions that move the TPP higher-occupied molecular orbital levels inside the CNT bandgap, changing the optical response of the TPP molecules stacked on the CNT.

Idioma originalInglés
Número de artículo023110
PublicaciónApplied Physics Letters
Volumen105
N.º2
DOI
EstadoPublicada - 2014

Áreas temáticas de ASJC Scopus

  • Física y astronomía (miscelánea)

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